CrCoGe2
Alexandria ALEXAlex-ID: agm002145309 · Space group: Pbam (#55)
Basic Information
Formula
CrCoGe2
Alex-ID
agm002145309
Elements
3
Sites
48
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
657.01
ų
Cell a
7.6752
Å
Cell b
8.7194
Å
Cell c
9.8175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrCoGe2
Cr
12.00 · 25.0%
Ge
24.00 · 50.0%
Co
12.00 · 25.0%
Energy & Stability
Energy above hull
0.1042
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-314.6926
eV
Raw total energy
-314.6926
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
43.1073
Total magnetisation
36.0412
μB
Additional Information
Prototype ID
ABC2_205_spg55
Decomposition
Co5Ge7 Ge Cr3Ge
Computed at
2017-04-30 12:42:30
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002145309).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002145309
data_agm002145309
_cell_length_a 7.67517
_cell_length_b 8.71938
_cell_length_c 9.81749
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 657.01324
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1 Cr 0.00000 0.33961 0.31896 1.00000
Cr2 Cr 0.00000 0.66039 0.68104 1.00000
Cr3 Cr 0.00000 0.83961 0.18104 1.00000
Cr4 Cr 0.00000 0.16039 0.81896 1.00000
Cr5 Cr 0.24053 0.66747 0.95576 1.00000
Cr6 Cr 0.24053 0.33253 0.04424 1.00000
Cr7 Cr 0.75947 0.16747 0.54424 1.00000
Cr8 Cr 0.75947 0.83253 0.45576 1.00000
Cr9 Cr 0.75947 0.33253 0.04424 1.00000
Cr10 Cr 0.75947 0.66747 0.95576 1.00000
Cr11 Cr 0.24053 0.83253 0.45576 1.00000
Cr12 Cr 0.24053 0.16747 0.54424 1.00000
Ge1 Ge 0.50000 0.54353 0.12085 1.00000
Ge2 Ge 0.50000 0.45647 0.87915 1.00000
Ge3 Ge 0.50000 0.04353 0.37915 1.00000
Ge4 Ge 0.50000 0.95647 0.62085 1.00000
Ge5 Ge 0.00000 0.04184 0.37817 1.00000
Ge6 Ge 0.00000 0.95816 0.62183 1.00000
Ge7 Ge 0.00000 0.54184 0.12183 1.00000
Ge8 Ge 0.00000 0.45816 0.87817 1.00000
Ge9 Ge 0.50000 0.14328 0.08929 1.00000
Ge10 Ge 0.50000 0.85672 0.91071 1.00000
Ge11 Ge 0.50000 0.64328 0.41071 1.00000
Ge12 Ge 0.50000 0.35672 0.58929 1.00000
Ge13 Ge 0.66558 0.34162 0.31587 1.00000
Ge14 Ge 0.66558 0.65838 0.68413 1.00000
Ge15 Ge 0.33442 0.84162 0.18413 1.00000
Ge16 Ge 0.33442 0.15838 0.81587 1.00000
Ge17 Ge 0.33442 0.65838 0.68413 1.00000
Ge18 Ge 0.33442 0.34162 0.31587 1.00000
Ge19 Ge 0.66558 0.15838 0.81587 1.00000
Ge20 Ge 0.66558 0.84162 0.18413 1.00000
Ge21 Ge 0.00000 0.35926 0.59491 1.00000
Ge22 Ge 0.00000 0.64074 0.40509 1.00000
Ge23 Ge 0.00000 0.85926 0.90509 1.00000
Ge24 Ge 0.00000 0.14074 0.09491 1.00000
Co1 Co 0.75609 0.00000 0.00000 1.00000
Co2 Co 0.24391 0.50000 0.50000 1.00000
Co3 Co 0.24391 0.00000 0.00000 1.00000
Co4 Co 0.75609 0.50000 0.50000 1.00000
Co5 Co 0.24705 0.09605 0.25021 1.00000
Co6 Co 0.24705 0.90395 0.74979 1.00000
Co7 Co 0.75295 0.59605 0.24979 1.00000
Co8 Co 0.75295 0.40395 0.75021 1.00000
Co9 Co 0.75295 0.90395 0.74979 1.00000
Co10 Co 0.75295 0.09605 0.25021 1.00000
Co11 Co 0.24705 0.40395 0.75021 1.00000
Co12 Co 0.24705 0.59605 0.24979 1.00000
